2-cyclohexyl-5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 387266
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)C3CCCCC3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-25-11-9-22-21(25)19(27)18-8-5-10-26(15-18)14-16-12-23-20(24-13-16)17-6-3-2-4-7-17/h9,11-13,17-18H,2-8,10,14-15H2,1H3
• InChIKey: AIOIEYYTPKDCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}pyrimidine
• 别名: {1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794333
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1894376
• LogD (pH = 7.4): 2.6057785
• Log P: 2.7720642
• 摩尔折射率: 106.4653 cm^3
• 极化性: 40.69969 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.22
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5